benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate

C17H22N2O4S — CID 171887904

IUPACbenzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate
SMILESCc1nc(C(O)C(O)CCNC(=O)OCc2ccccc2)sc1C
InChIInChI=1S/C17H22N2O4S/c1-11-12(2)24-16(19-11)15(21)14(20)8-9-18-17(22)23-10-13-6-4-3-5-7-13/h3-7,14-15,20-21H,8-10H2,1-2H3,(H,18,22)
InChIKeyIKRHGELBDKYLTC-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.47
Rot. Bonds7

About benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887904) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887904
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namebenzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate
SMILESCc1nc(C(O)C(O)CCNC(=O)OCc2ccccc2)sc1C
InChIInChI=1S/C17H22N2O4S/c1-11-12(2)24-16(19-11)15(21)14(20)8-9-18-17(22)23-10-13-6-4-3-5-7-13/h3-7,14-15,20-21H,8-10H2,1-2H3,(H,18,22)
InChIKeyIKRHGELBDKYLTC-UHFFFAOYSA-N
XLogP2.47
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate
CID 171888511
benzyl N-[4-(3-fluoro-6-methyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888136
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888546
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate
CID 171888625
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate (CID 171887904) is benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate is Cc1nc(C(O)C(O)CCNC(=O)OCc2ccccc2)sc1C.
What is the InChIKey of benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is IKRHGELBDKYLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11-12(2)24-16(19-11)15(21)14(20)8-9-18-17(22)23-10-13-6-4-3-5-7-13/h3-7,14-15,20-21H,8-10H2,1-2H3,(H,18,22).
What are the key properties of benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 350.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).